4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]benzamide

• ChemBase编号: 409659
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NC(c2ncnn2C)CC(C)C)cc1
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)c1ccc(cc1)n1nc(cc1C)C)C
• InChI: InChI=1S/C20H26N6O/c1-13(2)10-18(19-21-12-22-25(19)5)23-20(27)16-6-8-17(9-7-16)26-15(4)11-14(3)24-26/h6-9,11-13,18H,10H2,1-5H3,(H,23,27)
• InChIKey: VADRGLXLJRRUTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.894907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8248107
• LogD (pH = 7.4): 2.8261495
• Log P: 2.8261666
• 摩尔折射率: 118.3206 cm^3
• 极化性: 40.247406 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.22
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6